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chemREACT / REACT

Development of a GUI for setting up and analysing DFT reaction (free) energies.
GNU General Public License v3.0
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Calculation Setup IRC needs more... #44

Closed isaksengeir closed 2 years ago

isaksengeir commented 2 years ago

Setting up IRC with chemREACT created a input file that did not work:

 You must use ReadCartesianFC, FCCards, or CalcFC with IRC.

Will not do IRC without one of these... We have normally use calcfc... @benteb